1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine

C20H16FN3O3S — CID 22504396

IUPAC1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2c(c1)cc(-c1cccc[n+]1[O-])n2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c1-28(26,27)17-10-15-11-19(18-4-2-3-9-24(18)25)23(20(15)22-12-17)13-14-5-7-16(21)8-6-14/h2-12H,13H2,1H3
InChIKeyBUIWEBVCWQUSKX-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.93
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine

1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 22504396) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID22504396
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2c(c1)cc(-c1cccc[n+]1[O-])n2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c1-28(26,27)17-10-15-11-19(18-4-2-3-9-24(18)25)23(20(15)22-12-17)13-14-5-7-16(21)8-6-14/h2-12H,13H2,1H3
InChIKeyBUIWEBVCWQUSKX-UHFFFAOYSA-N
XLogP2.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine (CID 22504396) is 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1cnc2c(c1)cc(-c1cccc[n+]1[O-])n2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BUIWEBVCWQUSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-28(26,27)17-10-15-11-19(18-4-2-3-9-24(18)25)23(20(15)22-12-17)13-14-5-7-16(21)8-6-14/h2-12H,13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine?
1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 397.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-methylsulfonyl-2-(1-oxidopyridin-1-ium-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 22504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).